propan-2-yl 4-[5-fluoro-4-[(2-fluoro-4-methylsulfonylphenyl)methyl]pyrrolo[2,3-d]pyrimidin-7-yl]piperidine-1-carboxylate

C23H26F2N4O4S — CID 58057723

IUPACpropan-2-yl 4-[5-fluoro-4-[(2-fluoro-4-methylsulfonylphenyl)methyl]pyrrolo[2,3-d]pyrimidin-7-yl]piperidine-1-carboxylate
SMILESCC(C)OC(=O)N1CCC(n2cc(F)c3c(Cc4ccc(S(C)(=O)=O)cc4F)ncnc32)CC1
InChIInChI=1S/C23H26F2N4O4S/c1-14(2)33-23(30)28-8-6-16(7-9-28)29-12-19(25)21-20(26-13-27-22(21)29)10-15-4-5-17(11-18(15)24)34(3,31)32/h4-5,11-14,16H,6-10H2,1-3H3
InChIKeyZZXVESNNXWSKEH-UHFFFAOYSA-N
MW492.55 g/mol
LogP3.89
Rot. Bonds5

About propan-2-yl 4-[5-fluoro-4-[(2-fluoro-4-methylsulfonylphenyl)methyl]pyrrolo[2,3-d]pyrimidin-7-yl]piperidine-1-carboxylate

propan-2-yl 4-[5-fluoro-4-[(2-fluoro-4-methylsulfonylphenyl)methyl]pyrrolo[2,3-d]pyrimidin-7-yl]piperidine-1-carboxylate (PubChem CID 58057723) has the molecular formula C23H26F2N4O4S and a molecular weight of 492.55 g/mol. Its IUPAC name is propan-2-yl 4-[5-fluoro-4-[(2-fluoro-4-methylsulfonylphenyl)methyl]pyrrolo[2,3-d]pyrimidin-7-yl]piperidine-1-carboxylate.

Molecular Properties

Compound Namepropan-2-yl 4-[5-fluoro-4-[(2-fluoro-4-methylsulfonylphenyl)methyl]pyrrolo[2,3-d]pyrimidin-7-yl]piperidine-1-carboxylate
PubChem CID58057723
Molecular FormulaC23H26F2N4O4S
Molecular Weight492.55 g/mol
Exact Mass492.16
IUPAC Namepropan-2-yl 4-[5-fluoro-4-[(2-fluoro-4-methylsulfonylphenyl)methyl]pyrrolo[2,3-d]pyrimidin-7-yl]piperidine-1-carboxylate
SMILESCC(C)OC(=O)N1CCC(n2cc(F)c3c(Cc4ccc(S(C)(=O)=O)cc4F)ncnc32)CC1
InChIInChI=1S/C23H26F2N4O4S/c1-14(2)33-23(30)28-8-6-16(7-9-28)29-12-19(25)21-20(26-13-27-22(21)29)10-15-4-5-17(11-18(15)24)34(3,31)32/h4-5,11-14,16H,6-10H2,1-3H3
InChIKeyZZXVESNNXWSKEH-UHFFFAOYSA-N
XLogP3.89
TPSA94.39 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500492.55
LogP ≤ 53.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

isopropyl 4-((ethyl(1-(2-fluoro-4-(methylsulfonyl)phenyl)-1H-pyrazolo[3,4-d]pyrimidin-4-yl)amino)methyl)piperidine-1-carboxylate
CID 54585040
Propan-2-yl 4-[[7-(2-fluoro-4-methylsulfonylphenyl)-5,6-dihydropyrrolo[2,3-d]pyrimidin-4-yl]-methylamino]piperidine-1-carboxylate
CID 58016999
Tert-butyl 4-[4-(5-methylsulfonyl-2,3-dihydroindol-1-yl)pyrrolo[2,3-d]pyrimidin-7-yl]piperidine-1-carboxylate
CID 58074082
tert-butyl 4-((1-(2-fluoro-4-(methylsulfonyl)phenyl)-1H-pyrazolo[3,4-d]pyrimidin-4-yl)methyl)piperidine-1-carboxylate
CID 54581118
tert-butyl 4-((1-(4-(methylsulfonyl)phenyl)-1H-pyrazolo[3,4-d]pyrimidin-4-yl)methyl)piperidine-1-carboxylate
CID 54586987
Propan-2-yl 4-[methyl-[7-(4-methylsulfonylphenyl)thieno[3,2-d]pyrimidin-4-yl]amino]piperidine-1-carboxylate
CID 71471638
Tert-butyl 4-[[7-(2-fluoro-4-methylsulfonylphenyl)thieno[3,2-d]pyrimidin-4-yl]-methylamino]piperidine-1-carboxylate
CID 71471711
(1-Methylcyclopropyl) 4-[[7-(2-fluoro-4-methylsulfonylphenyl)thieno[3,2-d]pyrimidin-4-yl]-methylamino]piperidine-1-carboxylate
CID 71471779
Propan-2-yl 4-[6-(2,5-difluoro-4-methylsulfonylphenyl)pyrazolo[5,4-b]pyridin-1-yl]piperidine-1-carboxylate
CID 168282787
Tert-butyl 4-[ethyl-[7-(2-fluoro-4-methylsulfonylphenyl)thieno[3,2-d]pyrimidin-4-yl]amino]piperidine-1-carboxylate
CID 71471916
1-[4-[[4-Amino-5-(4-methylsulfonylphenyl)pyrrolo[2,3-d]pyrimidin-7-yl]methyl]piperidin-1-yl]prop-2-en-1-one
CID 162650864
Tert-butyl 3-[4-[3-[[4-[4-amino-5-(4-fluorophenyl)pyrrolo[2,3-d]pyrimidin-7-yl]piperidin-1-yl]methyl]azetidin-1-yl]phenyl]sulfonylazetidine-1-carboxylate
CID 177374447

Frequently Asked Questions

What is the IUPAC name of propan-2-yl 4-[5-fluoro-4-[(2-fluoro-4-methylsulfonylphenyl)methyl]pyrrolo[2,3-d]pyrimidin-7-yl]piperidine-1-carboxylate?
The IUPAC name of propan-2-yl 4-[5-fluoro-4-[(2-fluoro-4-methylsulfonylphenyl)methyl]pyrrolo[2,3-d]pyrimidin-7-yl]piperidine-1-carboxylate (CID 58057723) is propan-2-yl 4-[5-fluoro-4-[(2-fluoro-4-methylsulfonylphenyl)methyl]pyrrolo[2,3-d]pyrimidin-7-yl]piperidine-1-carboxylate.
What is the SMILES notation for propan-2-yl 4-[5-fluoro-4-[(2-fluoro-4-methylsulfonylphenyl)methyl]pyrrolo[2,3-d]pyrimidin-7-yl]piperidine-1-carboxylate?
The canonical SMILES for propan-2-yl 4-[5-fluoro-4-[(2-fluoro-4-methylsulfonylphenyl)methyl]pyrrolo[2,3-d]pyrimidin-7-yl]piperidine-1-carboxylate is CC(C)OC(=O)N1CCC(n2cc(F)c3c(Cc4ccc(S(C)(=O)=O)cc4F)ncnc32)CC1.
What is the InChIKey of propan-2-yl 4-[5-fluoro-4-[(2-fluoro-4-methylsulfonylphenyl)methyl]pyrrolo[2,3-d]pyrimidin-7-yl]piperidine-1-carboxylate?
The InChIKey is ZZXVESNNXWSKEH-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26F2N4O4S/c1-14(2)33-23(30)28-8-6-16(7-9-28)29-12-19(25)21-20(26-13-27-22(21)29)10-15-4-5-17(11-18(15)24)34(3,31)32/h4-5,11-14,16H,6-10H2,1-3H3.
What are the key properties of propan-2-yl 4-[5-fluoro-4-[(2-fluoro-4-methylsulfonylphenyl)methyl]pyrrolo[2,3-d]pyrimidin-7-yl]piperidine-1-carboxylate?
propan-2-yl 4-[5-fluoro-4-[(2-fluoro-4-methylsulfonylphenyl)methyl]pyrrolo[2,3-d]pyrimidin-7-yl]piperidine-1-carboxylate has a molecular weight of 492.55 g/mol, XLogP of 3.89, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for propan-2-yl 4-[5-fluoro-4-[(2-fluoro-4-methylsulfonylphenyl)methyl]pyrrolo[2,3-d]pyrimidin-7-yl]piperidine-1-carboxylate is sourced from PubChem (CID 58057723), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).